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All results from a given calculation for C5H10 (Cyclopentane)

using model chemistry: MP3=FULL/6-31G*

19 10 17 12 22

States and conformations

State Conformation minimum conformation conformer description state description
1 1 yes C1 1A
Energy calculated at MP3=FULL/6-31G*
 hartrees
Energy at 0K-195.886758
Energy at 298.15K-195.898415
HF Energy-195.162968
Nuclear repulsion energy187.643017
The energy at 298.15K was derived from the energy at 0K and an integrated heat capacity that used the calculated vibrational frequencies.
Vibrational Frequencies calculated at MP3=FULL/6-31G*
Mode Number Symmetry Frequency
(cm-1)
Scaled Frequency
(cm-1)
IR Intensities
(km mol-1)
Raman Act
4/u)
Dep P Dep U
1 A 3175 2979 91.36      
2 A 3161 2966 18.24      
3 A 3161 2966 21.99      
4 A 3156 2961 9.72      
5 A 3147 2953 24.33      
6 A 3122 2930 40.92      
7 A 3108 2916 32.53      
8 A 3106 2914 16.48      
9 A 3100 2909 32.00      
10 A 3097 2906 19.09      
11 A 1590 1492 0.13      
12 A 1564 1467 3.80      
13 A 1563 1467 2.60      
14 A 1556 1460 4.85      
15 A 1551 1455 0.11      
16 A 1404 1318 0.01      
17 A 1402 1316 0.03      
18 A 1398 1311 0.07      
19 A 1375 1290 0.67      
20 A 1344 1261 0.01      
21 A 1322 1241 1.04      
22 A 1283 1204 0.25      
23 A 1276 1197 0.52      
24 A 1248 1171 0.42      
25 A 1231 1155 0.00      
26 A 1102 1034 0.03      
27 A 1081 1014 0.00      
28 A 1037 973 0.53      
29 A 999 937 1.33      
30 A 949 890 1.74      
31 A 942 884 1.68      
32 A 923 866 0.42      
33 A 904 848 0.57      
34 A 854 801 0.27      
35 A 795 746 0.89      
36 A 629 590 0.15      
37 A 564 529 0.99      
38 A 278 261 0.00      
39 A 2 2 0.00      

Unscaled Zero Point Vibrational Energy (zpe) 31747.4 cm-1
Scaled (by 0.9383) Zero Point Vibrational Energy (zpe) 29788.6 cm-1
See section III.C.1 List or set vibrational scaling factors to change the scale factors used here.
See section III.C.2 Calculate a vibrational scaling factor for a given set of molecules to determine the least squares best scaling factor.
Rotational Constants (cm-1) from geometry optimized at MP3=FULL/6-31G*
ABC
0.21717 0.21705 0.12559

See section I.F.4 to change rotational constant units
Geometric Data calculated at MP3=FULL/6-31G*

Point Group is C1

Cartesians (Å)
Atom x (Å) y (Å) z (Å)
C1 0.660 -1.065 0.259
C2 0.137 1.280 0.128
C3 -1.201 0.503 0.015
C4 -0.816 -0.988 -0.156
C5 1.229 0.265 -0.245
H6 0.290 1.617 1.159
H7 0.158 2.171 -0.507
H8 -1.798 0.853 -0.833
H9 -1.811 0.651 0.912
H10 -0.911 -1.283 -1.207
H11 -1.457 -1.657 0.426
H12 1.173 -1.941 -0.152
H13 0.745 -1.112 1.352
H14 1.351 0.221 -1.335
H15 2.204 0.512 0.186

Atom - Atom Distances (Å)
  C1 C2 C3 C4 C5 H6 H7 H8 H9 H10 H11 H12 H13 H14 H15
C12.40622.44591.53501.53132.85353.36323.30363.07842.16032.20471.09481.09742.16082.2083
C22.40621.55172.47611.53721.09581.09442.20222.19203.07413.35493.39492.75502.17562.2060
C32.44591.55171.54902.45572.18512.21471.09441.09462.18302.21343.41132.86052.90043.4098
C41.53502.47611.54902.39943.12053.32442.19362.19431.09611.09452.20552.17342.74653.3892
C51.53131.53722.45572.39942.16432.20243.13933.27552.81103.37002.20792.16331.09721.0948
H62.85351.09582.18513.12052.16431.76072.98522.32553.93113.78263.89342.77383.04862.4151
H73.36321.09442.21473.32442.20241.76072.38162.86413.68324.25864.25033.81832.43102.7236
H83.30362.20221.09442.19363.13932.98522.38161.75662.34252.82894.13503.88603.25034.1441
H93.07842.19201.09462.19433.27552.32552.86411.75663.00622.38464.09303.13583.90214.0825
H102.16033.07412.18301.09612.81103.93113.68322.34253.00621.76232.42773.05302.71943.8565
H112.20473.35492.21341.09453.37003.78264.25862.82892.38461.76232.70792.44963.80924.2622
H121.09483.39493.41132.20552.20793.89344.25034.13504.09302.42772.70791.76932.47072.6822
H131.09742.75502.86052.17342.16332.77383.81833.88603.13583.05302.44961.76933.05972.4753
H142.16082.17562.90042.74651.09723.04862.43103.25033.90212.71943.80922.47073.05971.7683
H152.20832.20603.40983.38921.09482.41512.72364.14414.08253.85654.26222.68222.47531.7683

picture of Cyclopentane state 1 conformation 1
More geometry information
Calculated Bond Angles
atom1 atom2 atom3 angle atom1 atom2 atom3 angle
C1 C4 C3 104.949 C1 C4 H10 109.246
C1 C4 H11 112.882 C1 C5 C2 103.290
C1 C5 H14 109.482 C1 C5 H15 113.434
C2 C3 C4 105.982 C2 C3 H8 111.492
C2 C3 H9 110.670 C2 C5 H14 110.229
C2 C5 H15 112.812 C3 C2 C5 105.314
C3 C2 H6 110.054 C3 C2 H7 112.498
C3 C4 H10 110.056 C3 C4 H11 112.575
C4 C1 C5 102.981 C4 C1 H12 112.931
C4 C1 H13 110.199 C4 C3 H8 110.994
C4 C3 H9 111.041 C5 C1 H12 113.395
C5 C1 H13 109.661 C5 C2 H6 109.430
C5 C2 H7 112.542 H6 C2 H7 107.007
H8 C3 H9 106.733 H10 C4 H11 107.121
H12 C1 H13 107.629 H14 C5 H15 107.555
Electronic energy levels
Charges, Dipole, Quadrupole and Polarizability